CID 21745510

(3-ethynylphenyl)urea

Structural Information

Molecular Formula
C9H8N2O
SMILES
C#CC1=CC(=CC=C1)NC(=O)N
InChI
InChI=1S/C9H8N2O/c1-2-7-4-3-5-8(6-7)11-9(10)12/h1,3-6H,(H3,10,11,12)
InChIKey
JXYKVQKWRHFXCJ-UHFFFAOYSA-N
Compound name
(3-ethynylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

160.06366 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.070936 138.6
[M+Na]+ 183.052878 147.7
[M-H]- 159.056384 140.3
[M+NH4]+ 178.097483 156.1
[M+K]+ 199.026818 144.1
[M+H-H2O]+ 143.060920 126.6
[M+HCOO]- 205.061861 157.8
[M+CH3COO]- 219.077511 189.3
[M+Na-2H]- 181.038326 142.8
[M]+ 160.06311142 130.3
[M]- 160.06420858 130.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe